dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate

C20H17NO4 — CID 643578

IUPACdimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)[nH]c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H17NO4/c1-24-19(22)15-16(20(23)25-2)18(14-11-7-4-8-12-14)21-17(15)13-9-5-3-6-10-13/h3-12,21H,1-2H3
InChIKeyULECFIQMHHBAGX-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.92
Rot. Bonds4

About dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate

dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate (PubChem CID 643578) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate
PubChem CID643578
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Namedimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)[nH]c(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H17NO4/c1-24-19(22)15-16(20(23)25-2)18(14-11-7-4-8-12-14)21-17(15)13-9-5-3-6-10-13/h3-12,21H,1-2H3
InChIKeyULECFIQMHHBAGX-UHFFFAOYSA-N
XLogP3.92
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate (CID 643578) is dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate is COC(=O)c1c(-c2ccccc2)[nH]c(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate?
The InChIKey is ULECFIQMHHBAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-24-19(22)15-16(20(23)25-2)18(14-11-7-4-8-12-14)21-17(15)13-9-5-3-6-10-13/h3-12,21H,1-2H3.
What are the key properties of dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate?
dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-diphenyl-1H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 643578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).